MMsINC Database Search


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MMsINC code: MMs03759635

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

O(C(CN)c1ccccc1)C

InChI:

InChI=1/C9H13NO/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9H,7,10H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2723 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -1.19244	SlogP: 1.4283	Reactive groups: 0

Topological Properties
Globularity: 0.235305	Sterimol/B1: 2.24831	Sterimol/B2: 3.38082	Sterimol/B3: 3.96161
Sterimol/B4: 5.95955	Sterimol/L: 10.8572

Surface and Volume Properties
Accessible surface: 362.911	Positive charged surface: 269.159	Negative charged surface: 93.7515	Volume: 165.125
Hydrophobic surface: 296.824	Hydrophilic surface: 66.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.